21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

• ChemBase ID: 129044
• Molecular Formular: C20H14N4
• Molecular Mass: 310.35196
• Monoisotopic Mass: 310.12184647
• SMILES: c1c2[nH]c(c1)/C=C/1\N=C(/C=c/3\[nH]/c(=C\C4=N/C(=C\2)/C=C4)/cc3)C=C1
• Canonical SMILES: C1=CC2=N/C/1=C\c1ccc([nH]1)/C=C\1/C=CC(=N1)/C=c/1\[nH]/c(=C\2)/cc1
• InChI: InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
• InChIKey: RKCAIXNGYQCCAL-CEVVSZFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
• IUPAC Traditional name: porphyrin
• Synonyms: Porphine; Porphin; Porphin

Database IDs

• CAS Number: 101-60-0
• EC Number: 202-958-7
• MDL Number: MFCD00056811
• PubChem SID: 162223345
• PubChem CID: 66868
• CHEBI ID: 8337
• Chemspider ID: 10447586
• Wikipedia Title: Porphin

CALCULATED PROPERTIES

• Acid pKa: 14.666268
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.430593
• LogD (pH = 7.4): 4.629214
• Log P: 4.632079
• Molar Refractivity: 92.4566 cm^3
• Polarizability: 41.214973 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~85%
• Empirical Formula (Hill Notation): C20H14N4